REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2awb_1_O DATA FIRST_RESID 1 DATA SEQUENCE MDKKSARIRR ATRARRKLQE LGATRLVVHR TPRHIYAQVI APNGSEVLVA DATA SEQUENCE ASTVEKAIAE QLKYTGNKDA AAAVGKAVAE RALEKGIKDV SFDRSGFQYH DATA SEQUENCE GRVQALADAA REAGLQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 D N 1.740 122.149 120.400 0.016 0.000 2.383 2 D HA -0.049 4.591 4.640 0.000 0.000 0.233 2 D C 0.528 176.815 176.300 -0.022 0.000 1.233 2 D CA 0.781 54.781 54.000 0.001 0.000 0.881 2 D CB 0.944 41.742 40.800 -0.003 0.000 1.212 2 D HN 0.368 nan 8.370 nan 0.000 0.467 3 K N 1.777 122.164 120.400 -0.021 0.000 2.211 3 K HA -0.193 4.127 4.320 0.000 0.000 0.204 3 K C 1.833 178.401 176.600 -0.054 0.000 1.047 3 K CA 1.364 57.629 56.287 -0.036 0.000 0.935 3 K CB 0.024 32.513 32.500 -0.019 0.000 0.728 3 K HN 0.271 nan 8.250 nan 0.000 0.452 4 K N 0.122 120.498 120.400 -0.041 0.000 1.978 4 K HA -0.184 4.136 4.320 0.000 0.000 0.214 4 K C 2.121 178.680 176.600 -0.067 0.000 1.049 4 K CA 2.055 58.316 56.287 -0.044 0.000 0.939 4 K CB -0.782 31.701 32.500 -0.028 0.000 0.721 4 K HN 0.193 nan 8.250 nan 0.000 0.441 5 S N 0.113 115.772 115.700 -0.068 0.000 2.389 5 S HA -0.178 4.292 4.470 0.000 0.000 0.231 5 S C 1.343 175.837 174.600 -0.178 0.000 1.052 5 S CA 1.566 59.709 58.200 -0.095 0.000 1.053 5 S CB -0.347 62.810 63.200 -0.072 0.000 0.886 5 S HN 0.497 nan 8.310 nan 0.000 0.456 6 A N 0.697 123.388 122.820 -0.215 0.000 2.988 6 A HA 0.500 4.820 4.320 0.000 0.000 0.288 6 A C 1.209 178.685 177.584 -0.180 0.000 1.385 6 A CA -0.032 51.825 52.037 -0.300 0.000 1.001 6 A CB -0.382 18.394 19.000 -0.374 0.000 1.071 6 A HN 0.727 nan 8.150 nan 0.000 0.608 7 R N -1.744 118.680 120.500 -0.127 0.000 2.688 7 R HA 0.304 4.644 4.340 0.000 0.000 0.236 7 R C 0.547 176.807 176.300 -0.067 0.000 0.981 7 R CA 0.175 56.227 56.100 -0.081 0.000 1.139 7 R CB -0.246 30.020 30.300 -0.057 0.000 1.677 7 R HN 0.304 nan 8.270 nan 0.000 0.554 8 I N 0.971 121.497 120.570 -0.074 0.000 2.400 8 I HA 0.058 4.228 4.170 0.000 0.000 0.248 8 I C 2.676 178.761 176.117 -0.054 0.000 1.109 8 I CA 0.893 62.160 61.300 -0.055 0.000 1.425 8 I CB -0.106 37.865 38.000 -0.048 0.000 1.094 8 I HN 0.183 nan 8.210 nan 0.000 0.425 9 R N 1.016 121.472 120.500 -0.074 0.000 2.066 9 R HA -0.032 4.308 4.340 0.000 0.000 0.224 9 R C 2.476 178.750 176.300 -0.044 0.000 1.122 9 R CA 0.793 56.860 56.100 -0.056 0.000 0.974 9 R CB -0.112 30.150 30.300 -0.063 0.000 0.871 9 R HN 0.062 nan 8.270 nan 0.000 0.435 10 R N 0.437 120.901 120.500 -0.060 0.000 2.293 10 R HA -0.068 4.272 4.340 0.000 0.000 0.219 10 R C 1.681 177.968 176.300 -0.021 0.000 1.091 10 R CA 0.926 57.008 56.100 -0.030 0.000 1.004 10 R CB -0.101 30.172 30.300 -0.046 0.000 0.865 10 R HN 0.334 nan 8.270 nan 0.000 0.469 11 A N -0.329 122.472 122.820 -0.032 0.000 1.845 11 A HA -0.174 4.146 4.320 0.000 0.000 0.215 11 A C 2.180 179.750 177.584 -0.024 0.000 1.195 11 A CA 2.073 54.094 52.037 -0.026 0.000 0.616 11 A CB -1.082 17.900 19.000 -0.030 0.000 0.832 11 A HN 0.405 nan 8.150 nan 0.000 0.443 12 T N -1.529 113.009 114.554 -0.026 0.000 2.833 12 T HA -0.142 4.208 4.350 0.000 0.000 0.269 12 T C 2.027 176.706 174.700 -0.035 0.000 1.054 12 T CA 1.723 63.806 62.100 -0.028 0.000 1.135 12 T CB -0.277 68.575 68.868 -0.026 0.000 0.869 12 T HN 0.483 nan 8.240 nan 0.000 0.466 13 R N -0.378 120.107 120.500 -0.025 0.000 2.161 13 R HA 0.293 4.633 4.340 0.000 0.000 0.213 13 R C 2.722 178.999 176.300 -0.037 0.000 1.055 13 R CA 0.748 56.829 56.100 -0.033 0.000 0.996 13 R CB -0.248 30.067 30.300 0.025 0.000 0.901 13 R HN 0.447 nan 8.270 nan 0.000 0.456 14 A N 1.165 123.977 122.820 -0.014 0.000 1.845 14 A HA -0.141 4.179 4.320 0.000 0.000 0.215 14 A C 1.951 179.516 177.584 -0.032 0.000 1.195 14 A CA 1.090 53.123 52.037 -0.008 0.000 0.616 14 A CB -0.283 18.715 19.000 -0.003 0.000 0.832 14 A HN 0.075 nan 8.150 nan 0.000 0.443 15 R N -0.778 119.702 120.500 -0.035 0.000 2.189 15 R HA -0.032 4.308 4.340 0.000 0.000 0.223 15 R C 2.060 178.325 176.300 -0.059 0.000 1.092 15 R CA 1.377 57.453 56.100 -0.040 0.000 0.989 15 R CB -0.631 29.650 30.300 -0.032 0.000 0.876 15 R HN 0.542 nan 8.270 nan 0.000 0.457 16 R N 0.674 121.126 120.500 -0.079 0.000 2.236 16 R HA 0.032 4.372 4.340 0.000 0.000 0.208 16 R C 1.642 177.850 176.300 -0.152 0.000 1.036 16 R CA 1.075 57.111 56.100 -0.106 0.000 1.001 16 R CB 0.113 30.342 30.300 -0.118 0.000 0.896 16 R HN -0.147 nan 8.270 nan 0.000 0.464 17 K N -0.112 120.197 120.400 -0.152 0.000 2.242 17 K HA 0.079 4.399 4.320 0.000 0.000 0.200 17 K C 1.677 178.219 176.600 -0.096 0.000 1.050 17 K CA 0.288 56.467 56.287 -0.181 0.000 0.981 17 K CB -0.125 32.276 32.500 -0.166 0.000 0.795 17 K HN 0.221 nan 8.250 nan 0.000 0.477 18 L N 1.244 122.431 121.223 -0.061 0.000 1.924 18 L HA -0.197 4.143 4.340 0.000 0.000 0.222 18 L C 0.821 177.668 176.870 -0.037 0.000 1.081 18 L CA 1.472 56.291 54.840 -0.036 0.000 0.780 18 L CB -0.197 41.846 42.059 -0.027 0.000 0.891 18 L HN 0.173 nan 8.230 nan 0.000 0.434 19 Q N 0.931 120.707 119.800 -0.039 0.000 3.004 19 Q HA -0.008 4.332 4.340 0.000 0.000 0.256 19 Q C 0.107 176.081 176.000 -0.042 0.000 1.387 19 Q CA 0.396 56.179 55.803 -0.034 0.000 0.962 19 Q CB 0.487 29.208 28.738 -0.029 0.000 1.676 19 Q HN 0.469 nan 8.270 nan 0.000 0.568 20 E N -0.083 120.091 120.200 -0.043 0.000 2.441 20 E HA 0.099 4.449 4.350 0.000 0.000 0.207 20 E C 1.059 177.643 176.600 -0.027 0.000 0.803 20 E CA -0.548 55.824 56.400 -0.047 0.000 1.240 20 E CB 0.159 29.814 29.700 -0.074 0.000 1.233 20 E HN 0.329 nan 8.360 nan 0.000 0.590 21 L N -0.286 120.926 121.223 -0.019 0.000 6.706 21 L HA -0.402 3.938 4.340 0.000 0.000 0.053 21 L C 1.473 178.343 176.870 0.000 0.000 1.950 21 L CA 2.861 57.697 54.840 -0.006 0.000 1.620 21 L CB -1.499 40.557 42.059 -0.005 0.000 2.781 21 L HN 0.449 nan 8.230 nan 0.000 1.068 22 G N -1.043 107.760 108.800 0.005 0.000 3.609 22 G HA2 -0.318 3.642 3.960 0.000 0.000 0.370 22 G HA3 -0.318 3.642 3.960 0.000 0.000 0.370 22 G C 0.899 175.814 174.900 0.024 0.000 1.603 22 G CA 2.852 47.959 45.100 0.013 0.000 1.576 22 G HN 2.020 nan 8.290 nan 0.000 0.800 23 A N -1.581 121.257 122.820 0.032 0.000 3.364 23 A HA 0.706 5.026 4.320 0.000 0.000 0.157 23 A C 0.962 178.578 177.584 0.053 0.000 1.964 23 A CA 2.074 54.143 52.037 0.053 0.000 1.162 23 A CB -0.144 18.905 19.000 0.082 0.000 1.836 23 A HN 1.899 nan 8.150 nan 0.000 0.802 24 T N -2.257 112.344 114.554 0.078 0.000 2.749 24 T HA 0.518 4.868 4.350 0.000 0.000 0.310 24 T C -1.268 173.506 174.700 0.123 0.000 1.496 24 T CA -0.683 61.461 62.100 0.072 0.000 1.006 24 T CB 0.901 69.797 68.868 0.046 0.000 1.457 24 T HN 0.614 nan 8.240 nan 0.000 0.497 25 R N 0.979 121.540 120.500 0.101 0.000 2.674 25 R HA 0.846 5.186 4.340 0.000 0.000 0.266 25 R C -0.785 175.532 176.300 0.029 0.000 1.016 25 R CA -0.696 55.486 56.100 0.137 0.000 1.062 25 R CB 1.051 31.420 30.300 0.115 0.000 1.142 25 R HN 0.341 nan 8.270 nan 0.000 0.517 26 L N -0.837 120.373 121.223 -0.021 0.000 2.833 26 L HA 0.469 4.809 4.340 0.000 0.000 0.241 26 L C 0.348 177.205 176.870 -0.022 0.000 1.584 26 L CA -0.345 54.451 54.840 -0.075 0.000 1.637 26 L CB 1.423 43.351 42.059 -0.220 0.000 1.875 26 L HN 0.628 nan 8.230 nan 0.000 0.540 27 V N -5.542 114.359 119.914 -0.022 0.000 5.258 27 V HA 0.451 4.571 4.120 0.000 0.000 0.122 27 V C -0.284 175.828 176.094 0.030 0.000 1.199 27 V CA -0.066 62.255 62.300 0.035 0.000 1.018 27 V CB 0.312 32.206 31.823 0.118 0.000 1.289 27 V HN 0.465 nan 8.190 nan 0.000 0.656 28 V N 3.514 123.478 119.914 0.082 0.000 3.480 28 V HA -0.091 4.029 4.120 0.000 0.000 0.494 28 V C -0.129 176.026 176.094 0.100 0.000 0.682 28 V CA 1.229 63.583 62.300 0.090 0.000 2.039 28 V CB -1.821 30.013 31.823 0.018 0.000 2.474 28 V HN 1.022 nan 8.190 nan 0.000 0.505 29 H N 5.405 124.538 119.070 0.105 0.000 3.160 29 H HA 0.708 5.264 4.556 0.000 0.000 0.297 29 H C 0.692 176.069 175.328 0.082 0.000 1.605 29 H CA -0.130 55.962 56.048 0.073 0.000 1.418 29 H CB 1.956 31.701 29.762 -0.029 0.000 1.846 29 H HN 0.729 nan 8.280 nan 0.000 0.754 30 R N -0.680 119.956 120.500 0.227 0.000 4.948 30 R HA 0.201 4.541 4.340 0.000 0.000 0.106 30 R C -0.266 176.101 176.300 0.111 0.000 1.250 30 R CA 0.330 56.512 56.100 0.137 0.000 0.850 30 R CB -0.051 30.288 30.300 0.064 0.000 1.132 30 R HN 0.675 nan 8.270 nan 0.000 0.391 31 T N 1.725 116.328 114.554 0.083 0.000 0.541 31 T HA -0.061 4.289 4.350 0.000 0.000 0.774 31 T C -2.622 172.091 174.700 0.022 0.000 0.992 31 T CA 0.426 62.542 62.100 0.028 0.000 4.077 31 T CB -0.696 68.145 68.868 -0.045 0.000 2.303 31 T HN 0.292 nan 8.240 nan 0.000 0.398 32 P HA 0.077 nan 4.420 nan 0.000 0.244 32 P C 0.308 177.613 177.300 0.009 0.000 1.211 32 P CA 0.837 63.937 63.100 0.000 0.000 0.760 32 P CB 0.012 31.706 31.700 -0.010 0.000 0.961 33 R N -3.237 117.274 120.500 0.018 0.000 2.709 33 R HA 0.371 4.711 4.340 0.000 0.000 0.270 33 R C -1.293 175.128 176.300 0.203 0.000 1.038 33 R CA -0.938 55.200 56.100 0.064 0.000 0.872 33 R CB 0.396 30.660 30.300 -0.060 0.000 1.259 33 R HN 0.045 nan 8.270 nan 0.000 0.473 34 H N 0.535 119.686 119.070 0.134 0.000 3.750 34 H HA -0.122 4.434 4.556 0.000 0.000 0.291 34 H C 0.361 175.878 175.328 0.315 0.000 0.758 34 H CA 0.449 56.613 56.048 0.193 0.000 0.856 34 H CB -0.054 29.866 29.762 0.263 0.000 1.390 34 H HN 0.744 nan 8.280 nan 0.000 0.319 35 I N 3.102 123.860 120.570 0.314 0.000 2.546 35 I HA -0.093 4.077 4.170 0.000 0.000 0.255 35 I C 0.192 176.559 176.117 0.417 0.000 1.163 35 I CA 1.095 62.562 61.300 0.278 0.000 1.457 35 I CB 0.109 38.194 38.000 0.143 0.000 1.092 35 I HN 0.590 nan 8.210 nan 0.000 0.434 36 Y N 0.073 120.427 120.300 0.090 0.000 2.505 36 Y HA 0.083 4.633 4.550 0.000 0.000 0.021 36 Y C 0.059 176.001 175.900 0.071 0.000 1.700 36 Y CA 0.009 58.151 58.100 0.071 0.000 1.420 36 Y CB -1.516 36.986 38.460 0.069 0.000 2.065 36 Y HN 0.542 nan 8.280 nan 0.000 0.254 37 A N 0.986 123.914 122.820 0.181 0.000 2.550 37 A HA 0.696 5.016 4.320 0.000 0.000 0.295 37 A C -1.280 176.348 177.584 0.073 0.000 1.001 37 A CA -0.010 52.095 52.037 0.114 0.000 0.660 37 A CB 1.890 20.926 19.000 0.060 0.000 1.308 37 A HN 1.675 nan 8.150 nan 0.000 0.426 38 Q N -0.388 119.444 119.800 0.054 0.000 2.913 38 Q HA 0.397 4.737 4.340 0.000 0.000 0.213 38 Q C -2.250 173.763 176.000 0.021 0.000 0.981 38 Q CA -0.056 55.769 55.803 0.037 0.000 1.133 38 Q CB 1.122 29.892 28.738 0.053 0.000 1.839 38 Q HN 2.153 nan 8.270 nan 0.000 0.540 39 V N 6.745 126.665 119.914 0.011 0.000 2.258 39 V HA 0.477 4.597 4.120 0.000 0.000 0.258 39 V C -0.059 176.045 176.094 0.016 0.000 1.121 39 V CA -0.561 61.740 62.300 0.003 0.000 0.942 39 V CB -0.272 31.551 31.823 -0.000 0.000 1.170 39 V HN 0.700 nan 8.190 nan 0.000 0.487 40 I N 3.985 124.569 120.570 0.024 0.000 2.779 40 I HA 0.528 4.698 4.170 0.000 0.000 0.285 40 I C 0.891 177.025 176.117 0.028 0.000 1.134 40 I CA -0.026 61.291 61.300 0.028 0.000 1.398 40 I CB 0.290 38.310 38.000 0.034 0.000 1.404 40 I HN 0.534 nan 8.210 nan 0.000 0.587 41 A N 5.563 128.398 122.820 0.025 0.000 2.475 41 A HA 0.249 4.569 4.320 0.000 0.000 0.239 41 A C -1.353 176.247 177.584 0.026 0.000 1.087 41 A CA -0.531 51.520 52.037 0.023 0.000 0.779 41 A CB -0.899 18.112 19.000 0.018 0.000 1.036 41 A HN 0.716 nan 8.150 nan 0.000 0.506 42 P HA -0.135 nan 4.420 nan 0.000 0.208 42 P C 0.898 178.208 177.300 0.017 0.000 1.189 42 P CA 1.400 64.513 63.100 0.022 0.000 0.931 42 P CB 0.123 31.832 31.700 0.015 0.000 0.783 43 N N -1.235 117.472 118.700 0.012 0.000 2.835 43 N HA 0.136 4.876 4.740 0.000 0.000 0.293 43 N C 0.785 176.301 175.510 0.011 0.000 1.345 43 N CA 0.097 53.153 53.050 0.009 0.000 0.760 43 N CB -0.652 37.837 38.487 0.004 0.000 1.130 43 N HN -0.040 nan 8.380 nan 0.000 0.441 44 G N -0.956 107.849 108.800 0.008 0.000 2.712 44 G HA2 0.183 4.143 3.960 0.000 0.000 0.258 44 G HA3 0.183 4.143 3.960 0.000 0.000 0.258 44 G C -0.027 174.879 174.900 0.010 0.000 1.241 44 G CA 0.503 45.608 45.100 0.009 0.000 0.923 44 G HN 0.567 nan 8.290 nan 0.000 0.548 45 S N -1.278 114.428 115.700 0.009 0.000 3.682 45 S HA -0.145 4.325 4.470 0.000 0.000 0.354 45 S C 0.337 174.944 174.600 0.012 0.000 1.034 45 S CA 1.270 59.476 58.200 0.009 0.000 1.084 45 S CB -1.084 62.121 63.200 0.008 0.000 0.903 45 S HN 0.755 nan 8.310 nan 0.000 0.470 46 E N 0.581 120.789 120.200 0.014 0.000 2.443 46 E HA 0.187 4.537 4.350 0.000 0.000 0.310 46 E C 1.052 177.662 176.600 0.015 0.000 1.202 46 E CA 0.110 56.520 56.400 0.017 0.000 1.301 46 E CB -0.003 29.709 29.700 0.020 0.000 1.104 46 E HN 0.386 nan 8.360 nan 0.000 0.487 47 V N 1.450 121.372 119.914 0.013 0.000 2.548 47 V HA -0.088 4.032 4.120 0.000 0.000 0.249 47 V C 0.755 176.855 176.094 0.011 0.000 1.055 47 V CA 0.543 62.849 62.300 0.011 0.000 1.065 47 V CB 0.019 31.848 31.823 0.009 0.000 0.681 47 V HN 0.438 nan 8.190 nan 0.000 0.462 48 L N 0.565 121.796 121.223 0.013 0.000 2.516 48 L HA 0.149 4.489 4.340 0.000 0.000 0.288 48 L C 0.216 177.093 176.870 0.013 0.000 1.246 48 L CA 1.223 56.071 54.840 0.013 0.000 0.844 48 L CB 0.458 42.526 42.059 0.015 0.000 1.106 48 L HN 0.152 nan 8.230 nan 0.000 0.509 49 V N 1.428 121.348 119.914 0.010 0.000 3.160 49 V HA 0.954 5.074 4.120 0.000 0.000 0.310 49 V C -0.422 175.675 176.094 0.005 0.000 1.181 49 V CA 0.110 62.414 62.300 0.007 0.000 1.047 49 V CB 2.180 34.004 31.823 0.002 0.000 1.068 49 V HN 1.084 nan 8.190 nan 0.000 0.441 50 A N 2.078 124.899 122.820 0.002 0.000 2.733 50 A HA 1.050 5.370 4.320 0.000 0.000 0.299 50 A C -0.075 177.501 177.584 -0.013 0.000 1.252 50 A CA -0.083 51.953 52.037 -0.000 0.000 0.677 50 A CB 0.742 19.746 19.000 0.007 0.000 1.361 50 A HN 2.015 nan 8.150 nan 0.000 0.528 51 A N -0.714 122.097 122.820 -0.016 0.000 2.529 51 A HA 0.923 5.243 4.320 0.000 0.000 0.269 51 A C 0.516 178.066 177.584 -0.057 0.000 1.509 51 A CA 0.522 52.537 52.037 -0.037 0.000 0.857 51 A CB 0.024 19.006 19.000 -0.030 0.000 1.531 51 A HN 2.740 nan 8.150 nan 0.000 0.541 52 S N -3.235 112.410 115.700 -0.092 0.000 2.718 52 S HA 0.281 4.751 4.470 0.000 0.000 0.271 52 S C -0.848 173.627 174.600 -0.208 0.000 0.999 52 S CA -0.106 58.001 58.200 -0.154 0.000 0.899 52 S CB -0.206 62.847 63.200 -0.244 0.000 1.148 52 S HN 1.028 nan 8.310 nan 0.000 0.463 53 T N 1.764 116.151 114.554 -0.279 0.000 2.727 53 T HA 0.628 4.978 4.350 0.000 0.000 0.295 53 T C 0.704 175.108 174.700 -0.493 0.000 0.915 53 T CA 0.729 62.619 62.100 -0.349 0.000 1.066 53 T CB 0.525 69.192 68.868 -0.336 0.000 0.891 53 T HN 1.707 nan 8.240 nan 0.000 0.516 54 V N 2.218 121.918 119.914 -0.357 0.000 5.689 54 V HA -0.094 4.026 4.120 0.000 0.000 1.007 54 V C 0.470 176.460 176.094 -0.173 0.000 2.802 54 V CA 0.348 62.483 62.300 -0.275 0.000 5.037 54 V CB -0.660 31.016 31.823 -0.245 0.000 0.497 54 V HN 0.672 nan 8.190 nan 0.000 0.764 55 E N 0.692 120.793 120.200 -0.165 0.000 3.218 55 E HA 0.407 4.757 4.350 0.000 0.000 0.265 55 E C 0.318 176.864 176.600 -0.091 0.000 1.393 55 E CA -0.268 56.063 56.400 -0.114 0.000 1.160 55 E CB 0.279 29.916 29.700 -0.105 0.000 1.272 55 E HN 0.279 nan 8.360 nan 0.000 0.720 56 K N -0.473 119.886 120.400 -0.068 0.000 4.075 56 K HA -0.193 4.127 4.320 0.000 0.000 0.278 56 K C -1.155 175.411 176.600 -0.057 0.000 0.862 56 K CA 0.725 56.979 56.287 -0.055 0.000 0.762 56 K CB -1.390 31.079 32.500 -0.051 0.000 1.660 56 K HN 0.476 nan 8.250 nan 0.000 0.437 57 A N 2.040 124.828 122.820 -0.053 0.000 2.303 57 A HA 0.793 5.113 4.320 0.000 0.000 0.320 57 A C 0.295 177.856 177.584 -0.039 0.000 1.192 57 A CA -0.655 51.352 52.037 -0.051 0.000 0.821 57 A CB 0.458 19.426 19.000 -0.054 0.000 1.188 57 A HN 0.537 nan 8.150 nan 0.000 0.492 58 I N -1.379 119.168 120.570 -0.037 0.000 3.850 58 I HA 0.765 4.935 4.170 0.000 0.000 0.272 58 I C 1.105 177.203 176.117 -0.031 0.000 1.109 58 I CA -0.677 60.605 61.300 -0.030 0.000 1.282 58 I CB 1.179 39.164 38.000 -0.026 0.000 1.337 58 I HN 0.415 nan 8.210 nan 0.000 0.438 59 A N -0.136 122.668 122.820 -0.026 0.000 2.248 59 A HA 0.070 4.390 4.320 0.000 0.000 0.210 59 A C 0.370 177.934 177.584 -0.033 0.000 1.174 59 A CA 0.925 52.946 52.037 -0.026 0.000 0.750 59 A CB -0.773 18.215 19.000 -0.020 0.000 0.780 59 A HN 0.635 nan 8.150 nan 0.000 0.478 60 E N 0.427 120.605 120.200 -0.037 0.000 2.502 60 E HA 0.340 4.690 4.350 0.000 0.000 0.261 60 E C -1.153 175.414 176.600 -0.055 0.000 0.974 60 E CA -0.387 55.984 56.400 -0.047 0.000 0.795 60 E CB 0.418 30.096 29.700 -0.036 0.000 1.385 60 E HN 0.475 nan 8.360 nan 0.000 0.400 61 Q N 0.568 120.326 119.800 -0.070 0.000 2.370 61 Q HA 0.341 4.681 4.340 0.000 0.000 0.186 61 Q C -0.003 175.946 176.000 -0.085 0.000 1.093 61 Q CA -0.612 55.145 55.803 -0.077 0.000 1.142 61 Q CB 0.451 29.137 28.738 -0.088 0.000 1.175 61 Q HN 0.378 nan 8.270 nan 0.000 0.625 62 L N 1.837 123.005 121.223 -0.092 0.000 2.540 62 L HA -0.058 4.282 4.340 0.000 0.000 0.276 62 L C 0.697 177.502 176.870 -0.108 0.000 1.212 62 L CA 0.593 55.383 54.840 -0.084 0.000 0.893 62 L CB -0.165 41.840 42.059 -0.090 0.000 1.138 62 L HN 0.402 nan 8.230 nan 0.000 0.491 63 K N 2.261 122.605 120.400 -0.094 0.000 2.916 63 K HA 0.117 4.437 4.320 0.000 0.000 0.320 63 K C -0.334 176.163 176.600 -0.172 0.000 1.032 63 K CA -0.271 55.908 56.287 -0.179 0.000 1.074 63 K CB -0.118 32.351 32.500 -0.052 0.000 1.192 63 K HN 0.233 nan 8.250 nan 0.000 0.468 64 Y N 1.408 121.704 120.300 -0.007 0.000 2.805 64 Y HA -0.019 4.531 4.550 0.000 0.000 0.331 64 Y C 0.917 176.816 175.900 -0.002 0.000 1.241 64 Y CA 0.427 58.526 58.100 -0.002 0.000 1.546 64 Y CB -0.509 37.951 38.460 -0.000 0.000 1.248 64 Y HN 0.467 nan 8.280 nan 0.000 0.559 65 T N -1.264 113.361 114.554 0.117 0.000 2.669 65 T HA 0.564 4.914 4.350 0.000 0.000 0.283 65 T C 0.456 175.200 174.700 0.074 0.000 1.967 65 T CA -0.542 61.603 62.100 0.075 0.000 0.941 65 T CB 0.995 69.882 68.868 0.032 0.000 2.124 65 T HN 0.994 nan 8.240 nan 0.000 0.439 66 G N 0.623 109.467 108.800 0.073 0.000 2.367 66 G HA2 -0.096 3.864 3.960 0.000 0.000 0.181 66 G HA3 -0.096 3.864 3.960 0.000 0.000 0.181 66 G C 0.112 175.076 174.900 0.106 0.000 1.000 66 G CA 0.510 45.682 45.100 0.119 0.000 0.693 66 G HN 1.100 nan 8.290 nan 0.000 0.480 67 N N -0.114 118.627 118.700 0.069 0.000 3.195 67 N HA 0.291 5.031 4.740 0.000 0.000 0.306 67 N C 1.049 176.578 175.510 0.033 0.000 1.454 67 N CA -0.320 52.758 53.050 0.048 0.000 0.752 67 N CB 0.056 38.563 38.487 0.033 0.000 1.997 67 N HN -0.045 nan 8.380 nan 0.000 0.478 68 K N 0.317 120.725 120.400 0.015 0.000 2.103 68 K HA -0.111 4.209 4.320 0.000 0.000 0.207 68 K C 1.045 177.650 176.600 0.009 0.000 1.048 68 K CA 1.679 57.968 56.287 0.004 0.000 0.930 68 K CB -0.252 32.243 32.500 -0.007 0.000 0.716 68 K HN 0.380 nan 8.250 nan 0.000 0.444 69 D N 0.370 120.780 120.400 0.017 0.000 2.117 69 D HA -0.112 4.528 4.640 0.000 0.000 0.198 69 D C 1.810 178.122 176.300 0.022 0.000 0.982 69 D CA 1.167 55.179 54.000 0.020 0.000 0.828 69 D CB -0.148 40.670 40.800 0.029 0.000 0.967 69 D HN 0.156 nan 8.370 nan 0.000 0.464 70 A N 1.350 124.188 122.820 0.029 0.000 1.873 70 A HA -0.182 4.138 4.320 0.000 0.000 0.218 70 A C 2.357 179.954 177.584 0.021 0.000 1.193 70 A CA 2.820 54.872 52.037 0.025 0.000 0.629 70 A CB -0.951 18.075 19.000 0.044 0.000 0.826 70 A HN 0.255 nan 8.150 nan 0.000 0.447 71 A N -0.236 122.600 122.820 0.027 0.000 1.865 71 A HA 0.074 4.394 4.320 0.000 0.000 0.217 71 A C 2.562 180.153 177.584 0.012 0.000 1.191 71 A CA 2.632 54.682 52.037 0.022 0.000 0.623 71 A CB -1.251 17.755 19.000 0.010 0.000 0.826 71 A HN 1.278 nan 8.150 nan 0.000 0.444 72 A N -0.497 122.327 122.820 0.007 0.000 1.978 72 A HA 0.128 4.448 4.320 0.000 0.000 0.220 72 A C 2.441 180.029 177.584 0.007 0.000 1.170 72 A CA 2.216 54.256 52.037 0.005 0.000 0.636 72 A CB -0.872 18.130 19.000 0.003 0.000 0.810 72 A HN 1.081 nan 8.150 nan 0.000 0.448 73 A N -0.149 122.675 122.820 0.007 0.000 1.872 73 A HA 0.058 4.378 4.320 0.000 0.000 0.214 73 A C 2.309 179.893 177.584 -0.001 0.000 1.187 73 A CA 1.893 53.932 52.037 0.003 0.000 0.614 73 A CB -1.157 17.843 19.000 0.001 0.000 0.826 73 A HN 1.127 nan 8.150 nan 0.000 0.442 74 V N -1.673 118.240 119.914 -0.001 0.000 2.515 74 V HA 0.018 4.138 4.120 0.000 0.000 0.250 74 V C 2.264 178.364 176.094 0.011 0.000 1.058 74 V CA 1.858 64.156 62.300 -0.003 0.000 1.064 74 V CB -1.680 30.140 31.823 -0.004 0.000 0.675 74 V HN 0.384 nan 8.190 nan 0.000 0.461 75 G N 1.393 110.206 108.800 0.021 0.000 2.459 75 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 75 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 75 G C 1.563 176.484 174.900 0.036 0.000 1.183 75 G CA 1.124 46.247 45.100 0.039 0.000 0.776 75 G HN 0.618 nan 8.290 nan 0.000 0.552 76 K N 0.951 121.364 120.400 0.022 0.000 2.211 76 K HA 0.061 4.381 4.320 0.000 0.000 0.204 76 K C 2.720 179.329 176.600 0.015 0.000 1.047 76 K CA 1.022 57.319 56.287 0.017 0.000 0.935 76 K CB -0.205 32.300 32.500 0.008 0.000 0.728 76 K HN 0.306 nan 8.250 nan 0.000 0.452 77 A N 1.415 124.242 122.820 0.010 0.000 1.843 77 A HA -0.053 4.267 4.320 0.000 0.000 0.213 77 A C 2.452 180.042 177.584 0.009 0.000 1.202 77 A CA 0.980 53.020 52.037 0.004 0.000 0.607 77 A CB -0.724 18.271 19.000 -0.008 0.000 0.847 77 A HN 0.046 nan 8.150 nan 0.000 0.445 78 V N 0.501 120.424 119.914 0.014 0.000 2.370 78 V HA -0.347 3.773 4.120 0.000 0.000 0.252 78 V C 2.961 179.072 176.094 0.029 0.000 1.068 78 V CA 2.164 64.476 62.300 0.019 0.000 1.061 78 V CB -1.537 30.303 31.823 0.027 0.000 0.656 78 V HN 0.623 nan 8.190 nan 0.000 0.455 79 A N -0.512 122.332 122.820 0.040 0.000 1.845 79 A HA -0.241 4.079 4.320 0.000 0.000 0.215 79 A C 2.349 179.952 177.584 0.032 0.000 1.195 79 A CA 1.727 53.792 52.037 0.047 0.000 0.616 79 A CB -0.601 18.431 19.000 0.053 0.000 0.832 79 A HN 0.492 nan 8.150 nan 0.000 0.443 80 E N -0.013 120.200 120.200 0.022 0.000 2.160 80 E HA -0.215 4.135 4.350 0.000 0.000 0.195 80 E C 2.109 178.716 176.600 0.013 0.000 0.991 80 E CA 1.157 57.566 56.400 0.015 0.000 0.810 80 E CB -0.104 29.602 29.700 0.009 0.000 0.742 80 E HN 0.577 nan 8.360 nan 0.000 0.466 81 R N -0.117 120.390 120.500 0.011 0.000 2.235 81 R HA 0.069 4.409 4.340 0.000 0.000 0.213 81 R C 1.004 177.312 176.300 0.012 0.000 1.059 81 R CA 0.596 56.701 56.100 0.008 0.000 0.997 81 R CB 0.025 30.327 30.300 0.003 0.000 0.884 81 R HN -0.038 nan 8.270 nan 0.000 0.462 82 A N 0.989 123.820 122.820 0.019 0.000 2.785 82 A HA 0.123 4.443 4.320 0.000 0.000 0.294 82 A C 0.512 178.109 177.584 0.022 0.000 1.597 82 A CA 0.261 52.312 52.037 0.023 0.000 1.283 82 A CB -0.076 18.944 19.000 0.034 0.000 1.088 82 A HN 0.245 nan 8.150 nan 0.000 0.568 83 L N 0.394 121.627 121.223 0.017 0.000 3.227 83 L HA 0.301 4.641 4.340 0.000 0.000 0.287 83 L C 0.783 177.662 176.870 0.014 0.000 1.161 83 L CA 0.438 55.287 54.840 0.015 0.000 1.048 83 L CB 0.096 42.162 42.059 0.012 0.000 1.541 83 L HN 0.493 nan 8.230 nan 0.000 0.590 84 E N 0.881 121.088 120.200 0.013 0.000 2.570 84 E HA -0.004 4.346 4.350 0.000 0.000 0.263 84 E C 0.109 176.717 176.600 0.013 0.000 1.390 84 E CA 0.253 56.660 56.400 0.011 0.000 1.115 84 E CB 0.179 29.885 29.700 0.011 0.000 0.970 84 E HN -0.135 nan 8.360 nan 0.000 0.545 85 K N 1.591 121.998 120.400 0.012 0.000 2.250 85 K HA 0.230 4.550 4.320 0.000 0.000 0.277 85 K C 0.469 177.078 176.600 0.015 0.000 1.091 85 K CA 0.870 57.164 56.287 0.012 0.000 1.046 85 K CB -0.621 31.886 32.500 0.011 0.000 0.982 85 K HN 0.675 nan 8.250 nan 0.000 0.429 86 G N 2.390 111.200 108.800 0.017 0.000 2.181 86 G HA2 -0.174 3.786 3.960 0.000 0.000 0.098 86 G HA3 -0.174 3.786 3.960 0.000 0.000 0.098 86 G C 0.331 175.246 174.900 0.026 0.000 1.237 86 G CA -0.302 44.811 45.100 0.021 0.000 1.238 86 G HN 0.615 nan 8.290 nan 0.000 0.468 87 I N -1.289 119.299 120.570 0.030 0.000 3.318 87 I HA -0.221 3.949 4.170 0.000 0.000 0.253 87 I C 0.139 176.281 176.117 0.042 0.000 0.617 87 I CA 2.565 63.888 61.300 0.037 0.000 1.449 87 I CB -1.610 36.411 38.000 0.035 0.000 1.146 87 I HN 0.548 nan 8.210 nan 0.000 0.382 88 K N 1.815 122.237 120.400 0.037 0.000 2.526 88 K HA 0.274 4.594 4.320 0.000 0.000 0.256 88 K C 0.779 177.405 176.600 0.042 0.000 1.035 88 K CA 0.498 56.807 56.287 0.037 0.000 1.011 88 K CB 0.225 32.742 32.500 0.028 0.000 1.343 88 K HN 0.316 nan 8.250 nan 0.000 0.510 89 D N -0.675 119.749 120.400 0.040 0.000 3.059 89 D HA -0.213 4.427 4.640 0.000 0.000 0.222 89 D C -0.471 175.865 176.300 0.059 0.000 1.185 89 D CA 0.956 54.982 54.000 0.043 0.000 0.904 89 D CB -0.909 39.912 40.800 0.035 0.000 1.122 89 D HN 0.279 nan 8.370 nan 0.000 0.410 90 V N -2.095 117.862 119.914 0.072 0.000 3.570 90 V HA -0.215 3.905 4.120 0.000 0.000 0.510 90 V C 0.150 176.313 176.094 0.115 0.000 0.682 90 V CA 0.787 63.151 62.300 0.106 0.000 2.063 90 V CB -0.244 31.648 31.823 0.114 0.000 2.487 90 V HN 0.356 nan 8.190 nan 0.000 0.510 91 S N 2.408 118.199 115.700 0.152 0.000 2.502 91 S HA 0.804 5.274 4.470 0.000 0.000 0.304 91 S C -0.931 173.677 174.600 0.013 0.000 1.097 91 S CA -0.515 57.738 58.200 0.088 0.000 1.045 91 S CB 1.109 64.336 63.200 0.045 0.000 1.019 91 S HN 1.239 nan 8.310 nan 0.000 0.481 92 F N 3.830 123.685 119.950 -0.158 0.000 2.371 92 F HA 0.504 5.031 4.527 0.000 0.000 0.329 92 F C 0.081 175.608 175.800 -0.456 0.000 1.107 92 F CA -0.898 56.944 58.000 -0.263 0.000 1.137 92 F CB 0.951 39.876 39.000 -0.125 0.000 1.214 92 F HN 0.509 nan 8.300 nan 0.000 0.536 93 D N 4.774 123.926 120.400 -2.080 0.000 2.427 93 D HA 0.125 4.765 4.640 0.000 0.000 0.226 93 D C -0.597 174.685 176.300 -1.697 0.000 1.076 93 D CA -0.673 52.363 54.000 -1.608 0.000 0.849 93 D CB 0.609 40.711 40.800 -1.163 0.000 1.052 93 D HN 0.545 nan 8.370 nan 0.000 0.515 94 R N 2.723 122.672 120.500 -0.918 0.000 2.488 94 R HA -0.018 4.322 4.340 0.000 0.000 0.317 94 R C 0.781 177.019 176.300 -0.104 0.000 0.941 94 R CA 0.417 56.374 56.100 -0.238 0.000 1.076 94 R CB -0.154 30.130 30.300 -0.027 0.000 0.917 94 R HN 0.222 nan 8.270 nan 0.000 0.407 95 S N 3.681 119.431 115.700 0.083 0.000 2.378 95 S HA -0.099 4.371 4.470 0.000 0.000 0.221 95 S C 1.640 176.307 174.600 0.112 0.000 1.037 95 S CA 1.676 59.969 58.200 0.156 0.000 1.069 95 S CB -0.724 62.586 63.200 0.184 0.000 1.006 95 S HN 0.942 nan 8.310 nan 0.000 0.423 96 G N 0.879 109.709 108.800 0.051 0.000 3.639 96 G HA2 -0.315 3.645 3.960 0.000 0.000 0.224 96 G HA3 -0.315 3.645 3.960 0.000 0.000 0.224 96 G C 0.267 175.129 174.900 -0.064 0.000 1.339 96 G CA 1.006 46.084 45.100 -0.037 0.000 0.933 96 G HN 0.456 nan 8.290 nan 0.000 0.568 97 F N -0.258 119.689 119.950 -0.004 0.000 2.922 97 F HA 0.725 5.252 4.527 0.000 0.000 0.345 97 F C 0.314 176.149 175.800 0.059 0.000 1.209 97 F CA -0.813 57.190 58.000 0.005 0.000 1.018 97 F CB 0.967 39.953 39.000 -0.024 0.000 1.472 97 F HN 0.205 nan 8.300 nan 0.000 0.521 98 Q N 0.198 120.300 119.800 0.503 0.000 2.396 98 Q HA 0.144 4.484 4.340 0.000 0.000 0.221 98 Q C -1.546 174.560 176.000 0.176 0.000 1.025 98 Q CA -0.234 55.707 55.803 0.230 0.000 0.946 98 Q CB 0.899 29.692 28.738 0.092 0.000 1.224 98 Q HN 0.524 nan 8.270 nan 0.000 0.539 99 Y N 1.380 121.616 120.300 -0.106 0.000 2.341 99 Y HA 0.217 4.767 4.550 0.000 0.000 0.340 99 Y C 0.479 176.283 175.900 -0.160 0.000 0.997 99 Y CA 0.336 58.388 58.100 -0.081 0.000 1.149 99 Y CB 0.784 39.222 38.460 -0.036 0.000 1.171 99 Y HN 0.737 nan 8.280 nan 0.000 0.494 100 H N 0.357 119.403 119.070 -0.040 0.000 5.305 100 H HA 0.220 4.776 4.556 0.000 0.000 0.137 100 H C 1.069 176.351 175.328 -0.076 0.000 1.313 100 H CA -0.228 55.800 56.048 -0.033 0.000 0.185 100 H CB 0.169 29.906 29.762 -0.042 0.000 1.674 100 H HN 0.624 nan 8.280 nan 0.000 0.211 101 G N 0.557 109.400 108.800 0.072 0.000 2.586 101 G HA2 -0.061 3.899 3.960 0.000 0.000 0.199 101 G HA3 -0.061 3.899 3.960 0.000 0.000 0.199 101 G C 1.012 175.887 174.900 -0.042 0.000 1.614 101 G CA 0.620 45.711 45.100 -0.014 0.000 0.921 101 G HN 0.308 nan 8.290 nan 0.000 0.428 102 R N 0.107 120.581 120.500 -0.042 0.000 2.132 102 R HA -0.171 4.169 4.340 0.000 0.000 0.233 102 R C 2.685 178.942 176.300 -0.072 0.000 1.125 102 R CA 2.464 58.541 56.100 -0.037 0.000 0.914 102 R CB -1.449 28.842 30.300 -0.016 0.000 0.845 102 R HN 0.364 nan 8.270 nan 0.000 0.431 103 V N -0.204 119.650 119.914 -0.100 0.000 2.220 103 V HA -0.391 3.729 4.120 0.000 0.000 0.250 103 V C 2.415 178.304 176.094 -0.341 0.000 1.053 103 V CA 2.411 64.611 62.300 -0.166 0.000 1.019 103 V CB -1.293 30.436 31.823 -0.157 0.000 0.646 103 V HN 0.471 nan 8.190 nan 0.000 0.455 104 Q N 0.832 120.330 119.800 -0.503 0.000 2.173 104 Q HA -0.266 4.074 4.340 0.000 0.000 0.208 104 Q C 2.227 178.061 176.000 -0.276 0.000 0.989 104 Q CA 2.460 57.844 55.803 -0.699 0.000 0.872 104 Q CB -0.460 28.068 28.738 -0.349 0.000 0.909 104 Q HN 0.764 nan 8.270 nan 0.000 0.420 105 A N 1.383 124.116 122.820 -0.145 0.000 1.851 105 A HA -0.226 4.094 4.320 0.000 0.000 0.216 105 A C 2.101 179.660 177.584 -0.041 0.000 1.195 105 A CA 1.515 53.514 52.037 -0.062 0.000 0.622 105 A CB -1.097 17.880 19.000 -0.037 0.000 0.831 105 A HN 0.576 nan 8.150 nan 0.000 0.444 106 L N -0.774 120.423 121.223 -0.043 0.000 2.021 106 L HA -0.284 4.056 4.340 0.000 0.000 0.215 106 L C 2.848 179.746 176.870 0.047 0.000 1.074 106 L CA 1.783 56.625 54.840 0.002 0.000 0.760 106 L CB -0.519 41.542 42.059 0.003 0.000 0.889 106 L HN 0.479 nan 8.230 nan 0.000 0.433 107 A N 0.756 123.599 122.820 0.039 0.000 1.837 107 A HA -0.321 3.999 4.320 0.000 0.000 0.216 107 A C 1.840 179.491 177.584 0.111 0.000 1.210 107 A CA 2.213 54.384 52.037 0.224 0.000 0.632 107 A CB -1.245 17.915 19.000 0.268 0.000 0.843 107 A HN 0.720 nan 8.150 nan 0.000 0.448 108 D N 0.489 120.907 120.400 0.031 0.000 2.228 108 D HA -0.150 4.490 4.640 0.000 0.000 0.203 108 D C 1.924 178.206 176.300 -0.030 0.000 0.988 108 D CA 1.410 55.391 54.000 -0.032 0.000 0.864 108 D CB -0.393 40.402 40.800 -0.009 0.000 0.928 108 D HN 0.475 nan 8.370 nan 0.000 0.469 109 A N 1.955 124.778 122.820 0.004 0.000 1.841 109 A HA 0.055 4.375 4.320 0.000 0.000 0.214 109 A C 2.604 180.201 177.584 0.021 0.000 1.195 109 A CA 2.183 54.226 52.037 0.010 0.000 0.611 109 A CB -0.973 18.038 19.000 0.018 0.000 0.835 109 A HN 0.306 nan 8.150 nan 0.000 0.443 110 A N -0.418 122.444 122.820 0.070 0.000 1.948 110 A HA -0.223 4.097 4.320 0.000 0.000 0.220 110 A C 2.260 179.869 177.584 0.040 0.000 1.177 110 A CA 1.807 53.911 52.037 0.113 0.000 0.636 110 A CB -0.501 18.669 19.000 0.282 0.000 0.815 110 A HN 0.557 nan 8.150 nan 0.000 0.449 111 R N -0.741 119.708 120.500 -0.085 0.000 2.092 111 R HA -0.090 4.250 4.340 0.000 0.000 0.231 111 R C 2.052 178.296 176.300 -0.093 0.000 1.119 111 R CA 1.192 57.173 56.100 -0.198 0.000 0.970 111 R CB -0.301 29.781 30.300 -0.363 0.000 0.864 111 R HN 0.687 nan 8.270 nan 0.000 0.440 112 E N 0.060 120.226 120.200 -0.057 0.000 2.169 112 E HA -0.286 4.064 4.350 0.000 0.000 0.202 112 E C 1.673 178.260 176.600 -0.022 0.000 1.016 112 E CA 1.794 58.175 56.400 -0.033 0.000 0.817 112 E CB -0.032 29.658 29.700 -0.017 0.000 0.736 112 E HN 0.405 nan 8.360 nan 0.000 0.462 113 A N 0.102 122.915 122.820 -0.011 0.000 1.997 113 A HA 0.394 4.714 4.320 0.000 0.000 0.214 113 A C 1.225 178.810 177.584 0.000 0.000 1.458 113 A CA 0.909 52.946 52.037 -0.002 0.000 0.692 113 A CB -0.010 18.995 19.000 0.009 0.000 1.145 113 A HN 0.308 nan 8.150 nan 0.000 0.515 114 G N -2.402 106.406 108.800 0.012 0.000 3.166 114 G HA2 0.558 4.518 3.960 0.000 0.000 0.267 114 G HA3 0.558 4.518 3.960 0.000 0.000 0.267 114 G C -0.927 173.997 174.900 0.040 0.000 1.256 114 G CA -0.349 44.765 45.100 0.023 0.000 0.859 114 G HN 0.784 nan 8.290 nan 0.000 0.590 115 L N -1.877 119.394 121.223 0.080 0.000 0.587 115 L HA -0.137 4.203 4.340 0.000 0.000 0.356 115 L C -0.487 176.439 176.870 0.093 0.000 0.984 115 L CA 0.723 55.659 54.840 0.160 0.000 1.223 115 L CB -0.579 41.681 42.059 0.334 0.000 0.012 115 L HN 0.792 nan 8.230 nan 0.000 0.092 116 Q N 1.115 121.033 119.800 0.198 0.000 2.269 116 Q HA 0.836 5.176 4.340 0.000 0.000 0.263 116 Q C -0.944 175.217 176.000 0.269 0.000 0.983 116 Q CA -0.457 55.395 55.803 0.083 0.000 0.777 116 Q CB 2.439 31.220 28.738 0.072 0.000 1.273 116 Q HN 0.478 nan 8.270 nan 0.000 0.440 117 F N 0.000 119.981 119.950 0.051 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.039 58.000 0.064 0.000 1.383 117 F CB 0.000 39.046 39.000 0.077 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574